Molecular dynamics simulation techniques and their application to aroma compounds/cyclodextrin inclusion complexes: a review

X Kou, D Su, F Pan, X Xu, Q Meng, Q Ke - Carbohydrate Polymers, 2024 - Elsevier
Homeostatic technologies play a crucial role in maintaining the quality and extending the
service life of aroma compounds (ACs). Commercial cyclodextrins (CDs) are commonly …

Perspective on the Martini model

SJ Marrink, DP Tieleman - Chemical Society Reviews, 2013 - pubs.rsc.org
The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …

Moltemplate: A tool for coarse-grained modeling of complex biological matter and soft condensed matter physics

AI Jewett, D Stelter, J Lambert, SM Saladi… - Journal of molecular …, 2021 - Elsevier
Coarse-grained models have long been considered indispensable tools in the investigation
of biomolecular dynamics and assembly. However, the process of simulating such models is …

Water-responsive supercontractile polymer films for bioelectronic interfaces

J Yi, G Zou, J Huang, X Ren, Q Tian, Q Yu, P Wang… - Nature, 2023 - nature.com
Connecting different electronic devices is usually straightforward because they have paired,
standardized interfaces, in which the shapes and sizes match each other perfectly. Tissue …

Teixobactin kills bacteria by a two-pronged attack on the cell envelope

R Shukla, F Lavore, S Maity, MGN Derks, CR Jones… - Nature, 2022 - nature.com
Antibiotics that use novel mechanisms are needed to combat antimicrobial resistance,–.
Teixobactin represents a new class of antibiotics with a unique chemical scaffold and lack of …

[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]

AT Bogetti, B Mostofian, A Dickson… - Living journal of …, 2019 - ncbi.nlm.nih.gov
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Micelle-directed chiral seeded growth on anisotropic gold nanocrystals

G González-Rubio, J Mosquera, V Kumar… - Science, 2020 - science.org
Surfactant-assisted seeded growth of metal nanoparticles (NPs) can be engineered to
produce anisotropic gold nanocrystals with high chiroptical activity through the templating …

Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane

M Stroet, B Caron, KM Visscher… - Journal of chemical …, 2018 - ACS Publications
The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …

Deconstruction of high-density polyethylene into liquid hydrocarbon fuels and lubricants by hydrogenolysis over Ru catalyst

C Jia, S **e, W Zhang, NN Intan, J Sampath… - Chem Catalysis, 2021 - cell.com
Polyethylene (PE) is the most popular plastic globally, and the widespread use of plastics
has created severe environmental issues. High energy consumption in the current process …

Antimicrobial hybrid amphiphile via dynamic covalent bonds enables bacterial biofilm dispersal and bacteria eradication

Y Zhan, X Hu, Y Li, Y Wang, H Chen… - Advanced Functional …, 2023 - Wiley Online Library
To tackle the problems caused by bacterial biofilms, herein, this study reports an
antimicrobial hybrid amphiphile (aHA) via dynamic covalent bonds for eradicating …